N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide

C9H7N5O6 — CID 3124533

IUPACN-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
SMILESCC(=O)Nc1c([N+](=O)[O-])cc2[nH]c(=O)[nH]c2c1[N+](=O)[O-]
InChIInChI=1S/C9H7N5O6/c1-3(15)10-7-5(13(17)18)2-4-6(8(7)14(19)20)12-9(16)11-4/h2H,1H3,(H,10,15)(H2,11,12,16)
InChIKeyFEIFDAYRICNYMG-UHFFFAOYSA-N
MW281.18 g/mol
LogP0.63
Rot. Bonds3

About N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide

N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (PubChem CID 3124533) has the molecular formula C9H7N5O6 and a molecular weight of 281.18 g/mol. Its IUPAC name is N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
PubChem CID3124533
Molecular FormulaC9H7N5O6
Molecular Weight281.18 g/mol
Exact Mass281.04
IUPAC NameN-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
SMILESCC(=O)Nc1c([N+](=O)[O-])cc2[nH]c(=O)[nH]c2c1[N+](=O)[O-]
InChIInChI=1S/C9H7N5O6/c1-3(15)10-7-5(13(17)18)2-4-6(8(7)14(19)20)12-9(16)11-4/h2H,1H3,(H,10,15)(H2,11,12,16)
InChIKeyFEIFDAYRICNYMG-UHFFFAOYSA-N
XLogP0.63
TPSA164.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The IUPAC name of N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (CID 3124533) is N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.
What is the SMILES notation for N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The canonical SMILES for N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is CC(=O)Nc1c([N+](=O)[O-])cc2[nH]c(=O)[nH]c2c1[N+](=O)[O-].
What is the InChIKey of N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The InChIKey is FEIFDAYRICNYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O6/c1-3(15)10-7-5(13(17)18)2-4-6(8(7)14(19)20)12-9(16)11-4/h2H,1H3,(H,10,15)(H2,11,12,16).
What are the key properties of N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide has a molecular weight of 281.18 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is sourced from PubChem (CID 3124533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).